Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
mPW1PW91/6-311+G(3df,2p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 293 | 93 | 0.683 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.281 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 425 | -1017 | 3.389 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 851 | -300 | 1.353 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3117 | 2846 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.728 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1051 | -340 | 1.324 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1274 | 384 | 0.699 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 7 | -54 | 8.787 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 694 | -2385 | 4.439 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 778 | -218 | 1.280 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 320 | -130 | 1.405 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4089 | 401 | 0.902 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 611 | -136 | 1.222 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 237 | -165 | 1.698 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 33 | -39 | 2.195 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 824 | -280 | 1.340 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 422 | 142 | 0.664 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 625 | 344 | 0.449 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1623 | -560 | 1.345 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2245 | 644 | 0.713 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3072 | 520 | 0.831 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 655 | -154 | 1.235 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 622 | 382 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 813 | -223 | 1.275 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 490 | -110 | 1.224 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1070 | -339 | 1.317 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 508 | 200 | 0.606 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 311 | -181 | 1.581 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 415 | -125 | 1.300 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 287 | -202 | 1.703 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3089 | 881 | 0.715 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2336 | 715 | 0.694 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 351 | -139 | 1.397 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 515 | -278 | 1.540 | |
ONNO | NO dimer | 1 | A1 | 1868 | 421 | -1447 | 4.436 | |
ONNO | NO dimer | 5 | B2 | 1789 | 763 | -1026 | 2.346 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 83 | -17 | 1.202 |